Chemical ID: 5127114

Cc1cc(nc2c1c(c(s2)C(=O)Nc3cc(ccc3OC)OC)N)C
Chemical ID:
5127114
Name [?]:
7-amino-N-(2,5-dimethoxyphenyl)-3,5-dimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3cc(ccc3OC)OC)N)C
InChi [?]:
InChI=1/C18H19N3O3S/c1-9-7-10(2)20-18-14(9)15(19)16(25-18)17(22)21-12-8-11(23-3)5-6-13(12)24-4/h5-8H,19H2,1-4H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,21,17,18,3,15,2,4,16,14,19,7,8,9,11,6,24,5,13,12,22,20,10/rA:25nCCCCNCCCCSCONCCCCCCOCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19N3O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.14838
Area:552.588
Solvation:-4.66633
Coulombic:-57.113
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:357.428
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.71
LogP (Chemaxon):3.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue